2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C14H13ClN2O3 — CID 4678720

IUPAC2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Cl)nc(=O)n1CC2
InChIInChI=1S/C14H13ClN2O3/c1-19-11-5-8-3-4-17-10(7-13(15)16-14(17)18)9(8)6-12(11)20-2/h5-7H,3-4H2,1-2H3
InChIKeyBIJWXQNMLKVZJM-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.14
Rot. Bonds2

About 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 4678720) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID4678720
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Cl)nc(=O)n1CC2
InChIInChI=1S/C14H13ClN2O3/c1-19-11-5-8-3-4-17-10(7-13(15)16-14(17)18)9(8)6-12(11)20-2/h5-7H,3-4H2,1-2H3
InChIKeyBIJWXQNMLKVZJM-UHFFFAOYSA-N
XLogP2.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 4678720) is 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(Cl)nc(=O)n1CC2.
What is the InChIKey of 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is BIJWXQNMLKVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-19-11-5-8-3-4-17-10(7-13(15)16-14(17)18)9(8)6-12(11)20-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 292.72 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 4678720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).